Allister J. Maynard

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We describe a method for docking a ligand into a protein receptor while allowing flexibility of the protein binding site. The method employs a multistep procedure that begins with the generation of protein and ligand conformations. An initial placement of the ligand is then performed by computing binding site hotspots. This initial placement is followed by(More)
This study provides results from two case studies involving the application of the HypoGenRefine algorithm within Catalyst for the automated generation of excluded volume from ligand information alone. A limitation of pharmacophore feature hypothesis alone is that activity prediction is based purely on the presence and arrangement of pharmacophoric(More)
Stabilization of small increments of-sheet in aqueous solution is critical for fundamental research on protein folding preferences 1-8 and for development of biologically active small molecules. 9-11 Two different strategies for promoting double-stranded antiparallel-sheet are found among natural and synthetic peptides: side-chain linkage, usually involving(More)
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